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Database: PDB
Entry: 2Q5W
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HEADER    TRANSFERASE                             03-JUN-07   2Q5W              
TITLE     THE X-RAY CRYSTAL STRUCTURE OF MOLYBDOPTERIN SYNTHASE FROM            
TITLE    2 STAPHYLOCOCCUS AUREUS                                                
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: MOLYBDOPTERIN-CONVERTING FACTOR SUBUNIT 2;                 
COMPND   3 CHAIN: E;                                                            
COMPND   4 SYNONYM: MPT SYNTHASE SUBUNIT 2, MOLYBDOPTERIN SYNTHASE SUBUNIT 2,   
COMPND   5 MOLYBDENUM COFACTOR BIOSYNTHESIS PROTEIN E, MOLYBDOPTERIN-CONVERTING 
COMPND   6 FACTOR LARGE SUBUNIT;                                                
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 MOL_ID: 2;                                                           
COMPND   9 MOLECULE: MOLYBDOPTERIN CONVERTING FACTOR, SUBUNIT 1;                
COMPND  10 CHAIN: D;                                                            
COMPND  11 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS;                          
SOURCE   3 ORGANISM_TAXID: 1280;                                                
SOURCE   4 GENE: MOAE;                                                          
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3);                                
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PET16B;                                   
SOURCE  10 MOL_ID: 2;                                                           
SOURCE  11 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS;                          
SOURCE  12 ORGANISM_TAXID: 1280;                                                
SOURCE  13 GENE: MOAD;                                                          
SOURCE  14 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE  15 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE  16 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3);                                
SOURCE  17 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  18 EXPRESSION_SYSTEM_PLASMID: PET16B                                    
KEYWDS    MOLYBDOPTERIN, MOCO, MPT SYNTHASE, MOAD, MOAE, TRANSFERASE,           
KEYWDS   2 MOLYBDENUM COFACTOR BIOSYNTHESIS, BETA-GRASP (UBIQUITIN-LIKE), ALPHA 
KEYWDS   3 BETA HAMMERHEAD FOLD                                                 
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.N.DANIELS,H.SCHINDELIN                                              
REVDAT   4   18-OCT-17 2Q5W    1       REMARK                                   
REVDAT   3   13-JUL-11 2Q5W    1       VERSN                                    
REVDAT   2   24-FEB-09 2Q5W    1       VERSN                                    
REVDAT   1   19-FEB-08 2Q5W    0                                                
JRNL        AUTH   J.N.DANIELS,M.M.WUEBBENS,K.V.RAJAGOPALAN,H.SCHINDELIN        
JRNL        TITL   CRYSTAL STRUCTURE OF A MOLYBDOPTERIN SYNTHASE-PRECURSOR Z    
JRNL        TITL 2 COMPLEX: INSIGHT INTO ITS SULFUR TRANSFER MECHANISM AND ITS  
JRNL        TITL 3 ROLE IN MOLYBDENUM COFACTOR DEFICIENCY.                      
JRNL        REF    BIOCHEMISTRY                  V.  47   615 2008              
JRNL        REFN                   ISSN 0006-2960                               
JRNL        PMID   18092812                                                     
JRNL        DOI    10.1021/BI701734G                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.00 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC REFMAC_5.2.0005                               
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.00                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 30.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 95.0                           
REMARK   3   NUMBER OF REFLECTIONS             : 15548                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.151                           
REMARK   3   R VALUE            (WORKING SET) : 0.149                           
REMARK   3   FREE R VALUE                     : 0.193                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 824                             
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.00                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.05                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 821                          
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 69.96                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.1540                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 36                           
REMARK   3   BIN FREE R VALUE                    : 0.2120                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1761                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 6                                       
REMARK   3   SOLVENT ATOMS            : 151                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   B VALUE TYPE : LIKELY RESIDUAL                                     
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 24.65                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -1.02000                                             
REMARK   3    B22 (A**2) : 2.02000                                              
REMARK   3    B33 (A**2) : -0.98000                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.23000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.152         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.140         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.085         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 5.848         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.964                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.947                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1807 ; 0.017 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  1634 ; 0.001 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  2447 ; 1.551 ; 1.947       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  3823 ; 0.830 ; 3.000       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   212 ; 6.771 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    91 ;37.473 ;25.385       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   326 ;13.586 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):     7 ;22.417 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   266 ; 0.103 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1972 ; 0.006 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):   346 ; 0.001 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):   304 ; 0.217 ; 0.200       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  1624 ; 0.183 ; 0.200       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):   883 ; 0.181 ; 0.200       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  1045 ; 0.087 ; 0.200       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   112 ; 0.185 ; 0.200       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):    14 ; 0.262 ; 0.200       
REMARK   3   SYMMETRY VDW OTHERS               (A):    67 ; 0.192 ; 0.200       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):    16 ; 0.275 ; 0.200       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  1395 ; 1.162 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):   432 ; 0.252 ; 1.500       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1745 ; 1.308 ; 2.000       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   877 ; 2.598 ; 3.000       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   702 ; 3.638 ; 4.500       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 10                                         
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   D     1        D    21                          
REMARK   3    ORIGIN FOR THE GROUP (A):  29.4400  11.0840  12.2380              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1253 T22:  -0.1408                                     
REMARK   3      T33:  -0.0221 T12:   0.0104                                     
REMARK   3      T13:  -0.0571 T23:   0.0236                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.3867 L22:   7.4351                                     
REMARK   3      L33:   9.6306 L12:   0.8816                                     
REMARK   3      L13:  -0.6450 L23:  -0.4470                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0706 S12:   0.3495 S13:   0.3834                       
REMARK   3      S21:  -0.2342 S22:   0.1744 S23:   0.6621                       
REMARK   3      S31:  -0.4000 S32:  -0.4506 S33:  -0.2450                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   D    22        D    41                          
REMARK   3    ORIGIN FOR THE GROUP (A):  21.4930   2.1280  14.7420              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1349 T22:  -0.1425                                     
REMARK   3      T33:   0.1307 T12:   0.0161                                     
REMARK   3      T13:  -0.0032 T23:   0.0322                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.9554 L22:   4.6134                                     
REMARK   3      L33:  14.5823 L12:   4.0108                                     
REMARK   3      L13:  -1.5580 L23:  -3.9819                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1817 S12:   0.2950 S13:   0.5022                       
REMARK   3      S21:  -0.0515 S22:   0.1554 S23:   1.0432                       
REMARK   3      S31:  -0.5568 S32:  -0.3690 S33:  -0.3371                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   D    42        D    48                          
REMARK   3    ORIGIN FOR THE GROUP (A):  31.8390  -1.0090   8.7670              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0207 T22:  -0.0818                                     
REMARK   3      T33:   0.0124 T12:  -0.0322                                     
REMARK   3      T13:  -0.0276 T23:  -0.0471                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  11.4313 L22:  11.3436                                     
REMARK   3      L33:  29.7134 L12:  -6.6578                                     
REMARK   3      L13:   7.6580 L23:  -1.2642                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.5179 S12:   0.9909 S13:  -1.1373                       
REMARK   3      S21:  -0.7955 S22:  -0.1550 S23:   0.4948                       
REMARK   3      S31:   1.3407 S32:   0.4661 S33:  -0.3629                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   D    49        D    55                          
REMARK   3    ORIGIN FOR THE GROUP (A):  34.1240   3.5090  24.0790              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0851 T22:  -0.1770                                     
REMARK   3      T33:  -0.0956 T12:  -0.0136                                     
REMARK   3      T13:   0.0035 T23:  -0.0217                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.7575 L22:  12.5188                                     
REMARK   3      L33:   5.6994 L12:   0.7660                                     
REMARK   3      L13:  -3.9456 L23:   1.7861                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2080 S12:  -0.4267 S13:   0.1303                       
REMARK   3      S21:   0.6953 S22:   0.0785 S23:  -0.2448                       
REMARK   3      S31:   0.0807 S32:   0.3100 S33:  -0.2865                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   D    56        D    77                          
REMARK   3    ORIGIN FOR THE GROUP (A):  31.0810   2.2550  20.7080              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1233 T22:  -0.1765                                     
REMARK   3      T33:  -0.0880 T12:   0.0037                                     
REMARK   3      T13:   0.0039 T23:  -0.0139                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.5959 L22:   2.9117                                     
REMARK   3      L33:   3.1691 L12:   3.1979                                     
REMARK   3      L13:  -2.0125 L23:  -1.4624                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2066 S12:  -0.0778 S13:   0.2339                       
REMARK   3      S21:   0.2229 S22:   0.0052 S23:   0.3302                       
REMARK   3      S31:   0.0092 S32:  -0.0321 S33:  -0.2118                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   E     1        E    37                          
REMARK   3    ORIGIN FOR THE GROUP (A):  58.8650  12.9620  24.4590              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1284 T22:  -0.1239                                     
REMARK   3      T33:  -0.1222 T12:  -0.0465                                     
REMARK   3      T13:  -0.0057 T23:  -0.0071                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.1790 L22:   0.5572                                     
REMARK   3      L33:   2.8619 L12:  -1.2161                                     
REMARK   3      L13:   1.4702 L23:  -0.9078                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1412 S12:  -0.0530 S13:   0.4179                       
REMARK   3      S21:   0.0998 S22:  -0.0055 S23:  -0.1485                       
REMARK   3      S31:  -0.4185 S32:   0.1936 S33:   0.1467                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   E    38        E    77                          
REMARK   3    ORIGIN FOR THE GROUP (A):  50.6930   6.2520  17.6960              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1432 T22:  -0.1878                                     
REMARK   3      T33:  -0.1433 T12:   0.0082                                     
REMARK   3      T13:   0.0011 T23:  -0.0237                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.5725 L22:   0.6656                                     
REMARK   3      L33:   1.1175 L12:   0.2546                                     
REMARK   3      L13:  -0.5515 L23:   0.7099                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0801 S12:   0.0428 S13:   0.0112                       
REMARK   3      S21:  -0.0498 S22:  -0.0133 S23:   0.0413                       
REMARK   3      S31:   0.2122 S32:  -0.1104 S33:  -0.0668                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   E    78        E    90                          
REMARK   3    ORIGIN FOR THE GROUP (A):  53.0760  14.0600  13.0520              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1567 T22:  -0.0916                                     
REMARK   3      T33:  -0.1486 T12:   0.0061                                     
REMARK   3      T13:   0.0177 T23:   0.0154                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.2076 L22:   0.7284                                     
REMARK   3      L33:   0.3381 L12:  -0.0040                                     
REMARK   3      L13:  -0.4963 L23:   0.3142                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1089 S12:   0.2699 S13:   0.1290                       
REMARK   3      S21:  -0.1212 S22:   0.0247 S23:   0.1162                       
REMARK   3      S31:  -0.1710 S32:  -0.0272 S33:  -0.1336                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   E    91        E   103                          
REMARK   3    ORIGIN FOR THE GROUP (A):  63.0000   5.0930  25.4960              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1840 T22:  -0.1338                                     
REMARK   3      T33:  -0.1734 T12:  -0.0003                                     
REMARK   3      T13:   0.0289 T23:   0.0076                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.8968 L22:   3.7705                                     
REMARK   3      L33:  13.0018 L12:  -1.8323                                     
REMARK   3      L13:   5.5464 L23:  -4.0641                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1447 S12:   0.0210 S13:  -0.1792                       
REMARK   3      S21:   0.0750 S22:  -0.2054 S23:  -0.1714                       
REMARK   3      S31:   0.3672 S32:   0.2714 S33:   0.0606                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   E   104        E   131                          
REMARK   3    ORIGIN FOR THE GROUP (A):  51.5780   3.3330  14.1990              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0712 T22:  -0.0664                                     
REMARK   3      T33:  -0.1374 T12:   0.0534                                     
REMARK   3      T13:   0.0240 T23:  -0.0481                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.9310 L22:   0.7856                                     
REMARK   3      L33:   2.4758 L12:   0.3352                                     
REMARK   3      L13:   2.3587 L23:  -0.0941                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3455 S12:   0.5295 S13:  -0.3321                       
REMARK   3      S21:  -0.2466 S22:  -0.2047 S23:   0.1203                       
REMARK   3      S31:   0.5719 S32:   0.3871 S33:  -0.1408                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : BABINET MODEL WITH MASK                              
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.20                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING   
REMARK   3  POSITIONS                                                           
REMARK   4                                                                      
REMARK   4 2Q5W COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 07-JUN-07.                  
REMARK 100 THE DEPOSITION ID IS D_1000043188.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 26-MAR-04                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 5.3                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : NSLS                               
REMARK 200  BEAMLINE                       : X26C                               
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.1                                
REMARK 200  MONOCHROMATOR                  : CHANNEL-CUT SI(111)                
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 4                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 16442                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.000                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 94.8                               
REMARK 200  DATA REDUNDANCY                : 3.300                              
REMARK 200  R MERGE                    (I) : 0.03300                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 29.0000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.00                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.07                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 71.4                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.10                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.06500                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: PDB ENTRY 1FM0                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 51.99                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.56                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 2.0 M SODIUM FORMATE, 0.1 M SODIUM       
REMARK 280  ACETATE, PH 5.3, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE         
REMARK 280  295.0K                                                              
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y,-Z                                                 
REMARK 290       3555   X+1/2,Y+1/2,Z                                           
REMARK 290       4555   -X+1/2,Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   3  1.000000  0.000000  0.000000       66.96100            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       22.87700            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000       66.96100            
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       22.87700            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 300 REMARK: THE BIOLOGICAL ASSEMBLY IS A HETEROTETRAMER GENERATED BY     
REMARK 300 THE TWO FOLD AXIS.                                                   
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: E, D                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   2 -1.000000  0.000000  0.000000      131.47377            
REMARK 350   BIOMT2   2  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000       41.70019            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     GLN E   138                                                      
REMARK 465     LYS E   139                                                      
REMARK 465     GLY E   140                                                      
REMARK 465     ASN E   141                                                      
REMARK 465     TYR E   142                                                      
REMARK 465     GLU E   143                                                      
REMARK 465     GLU E   144                                                      
REMARK 465     ALA E   145                                                      
REMARK 465     LYS E   146                                                      
REMARK 465     ARG E   147                                                      
REMARK 465     GLU E   148                                                      
REMARK 465     GLU E   149                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   O    HOH D   302     O    HOH D   351              1.83            
REMARK 500   O    HOH E   179     O    HOH E   242              2.00            
REMARK 500   O    HOH D   310     O    HOH D   352              2.13            
REMARK 500   O    HOH D   313     O    HOH D   353              2.14            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   NH1  ARG E   107     O    HOH E   236     2656     2.14            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    SER E  89       -0.45     71.98                                   
REMARK 500    ALA D   7     -133.71     61.46                                   
REMARK 500    SER D  75       34.19   -148.10                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 650                                                                      
REMARK 650 HELIX                                                                
REMARK 650 DETERMINATION METHOD: AUTHOR DETERMINED                              
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL D 300                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1NVI   RELATED DB: PDB                                   
REMARK 900 ORTHORHOMBIC CRYSTAL FORM OF E.COLI MOLYBDOPTERIN SYNTHASE           
REMARK 900 RELATED ID: 1FM0   RELATED DB: PDB                                   
REMARK 900 E.COLI MOLYBDOPTERIN SYNTHASE (MOAD/MOAE)- ACTIVATED                 
REMARK 900 RELATED ID: 1FMA   RELATED DB: PDB                                   
REMARK 900 E.COLI MOLYBDOPTERIN SYNTHASE (MOAD/MOAE)- COVALENT COMPLEX          
REMARK 900 RELATED ID: 1NVJ   RELATED DB: PDB                                   
REMARK 900 DELETION MUTANT (DELTA 141) OF E.COLI MOLYBDOPTERIN SYNTHASE         
DBREF  2Q5W E    2   149  UNP    P65401   MOAE_STAAN       1    148             
DBREF  2Q5W D    1    77  UNP    Q5HDT7   Q5HDT7_STAAC     1     77             
SEQADV 2Q5W HIS E    1  UNP  P65401              EXPRESSION TAG                 
SEQRES   1 E  149  HIS MET LYS GLN PHE GLU ILE VAL ILE GLU PRO ILE GLN          
SEQRES   2 E  149  THR GLU GLN TYR ARG GLU PHE THR ILE ASN GLU TYR GLN          
SEQRES   3 E  149  GLY ALA VAL VAL VAL PHE THR GLY HIS VAL ARG GLU TRP          
SEQRES   4 E  149  THR LYS GLY VAL LYS THR GLU TYR LEU GLU TYR GLU ALA          
SEQRES   5 E  149  TYR ILE PRO MET ALA GLU LYS LYS LEU ALA GLN ILE GLY          
SEQRES   6 E  149  ASP GLU ILE ASN GLU LYS TRP PRO GLY THR ILE THR SER          
SEQRES   7 E  149  ILE VAL HIS ARG ILE GLY PRO LEU GLN ILE SER ASP ILE          
SEQRES   8 E  149  ALA VAL LEU ILE ALA VAL SER SER PRO HIS ARG LYS ASP          
SEQRES   9 E  149  ALA TYR ARG ALA ASN GLU TYR ALA ILE GLU ARG ILE LYS          
SEQRES  10 E  149  GLU ILE VAL PRO ILE TRP LYS LYS GLU ILE TRP GLU ASP          
SEQRES  11 E  149  GLY SER LYS TRP GLN GLY HIS GLN LYS GLY ASN TYR GLU          
SEQRES  12 E  149  GLU ALA LYS ARG GLU GLU                                      
SEQRES   1 D   77  MET LYS VAL LEU TYR PHE ALA GLU ILE LYS ASP ILE LEU          
SEQRES   2 D   77  GLN LYS ALA GLN GLU ASP ILE VAL LEU GLU GLN ALA LEU          
SEQRES   3 D   77  THR VAL GLN GLN PHE GLU ASP LEU LEU PHE GLU ARG TYR          
SEQRES   4 D   77  PRO GLN ILE ASN ASN LYS LYS PHE GLN VAL ALA VAL ASN          
SEQRES   5 D   77  GLU GLU PHE VAL GLN LYS SER ASP PHE ILE GLN PRO ASN          
SEQRES   6 D   77  ASP THR VAL ALA LEU ILE PRO PRO VAL SER GLY GLY              
HET    GOL  D 300       6                                                       
HETNAM     GOL GLYCEROL                                                         
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
FORMUL   3  GOL    C3 H8 O3                                                     
FORMUL   4  HOH   *151(H2 O)                                                    
HELIX    1   1 THR E   14  ILE E   22  1                                   9    
HELIX    2   2 TYR E   53  TRP E   72  1                                  20    
HELIX    3   3 HIS E  101  VAL E  120  1                                  20    
HELIX    4   4 PHE D    6  GLN D   14  1                                   9    
HELIX    5   5 VAL D   28  TYR D   39  1                                  12    
HELIX    6   6 GLN D   41  ASN D   43  5                                   3    
SHEET    1   A 4 PHE E   5  VAL E   8  0                                        
SHEET    2   A 4 ILE E  76  ARG E  82  1  O  ILE E  79   N  GLU E   6           
SHEET    3   A 4 ILE E  91  SER E  99 -1  O  ALA E  96   N  SER E  78           
SHEET    4   A 4 ALA E  28  HIS E  35 -1  N  VAL E  30   O  VAL E  97           
SHEET    1   B 4 GLY E  84  LEU E  86  0                                        
SHEET    2   B 4 THR E  45  ALA E  52 -1  N  LEU E  48   O  LEU E  86           
SHEET    3   B 4 ILE E 122  TRP E 128 -1  O  LYS E 125   N  GLU E  49           
SHEET    4   B 4 GLY E 131  TRP E 134 -1  O  GLY E 131   N  TRP E 128           
SHEET    1   C 5 GLN D  17  ASP D  19  0                                        
SHEET    2   C 5 LYS D   2  LEU D   4 -1  N  VAL D   3   O  GLU D  18           
SHEET    3   C 5 THR D  67  ILE D  71  1  O  VAL D  68   N  LYS D   2           
SHEET    4   C 5 GLN D  48  VAL D  51 -1  N  GLN D  48   O  ILE D  71           
SHEET    5   C 5 GLU D  54  VAL D  56 -1  O  GLU D  54   N  VAL D  51           
SHEET    1   D 2 LEU D  26  THR D  27  0                                        
SHEET    2   D 2 PHE D  61  ILE D  62 -1  O  ILE D  62   N  LEU D  26           
SITE     1 AC1  5 GLY D  77  GLY E  34  HIS E  35  LEU E  48                    
SITE     2 AC1  5 TYR E  50                                                     
CRYST1  133.922   45.754   41.772  90.00  93.36  90.00 C 1 2 1       4          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.007467  0.000000  0.000438        0.00000                         
SCALE2      0.000000  0.021856  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.023981        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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